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  • Articles  (745)
  • Atomic, Molecular and Optical Physics  (745)
  • Wiley-Blackwell  (745)
  • National Academy of Sciences
  • 1975-1979  (745)
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  • Articles  (745)
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  • Wiley-Blackwell  (745)
  • National Academy of Sciences
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  • 1
    Electronic Resource
    Electronic Resource
    Coupled hartree-fock calculation of static and shielding factors for open shell atomic systems (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 1-8 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper a calculation of the static quadrupole polarizabilities and the shielding factors of the atoms and ions of the 2p open shell systems is presented. A fully coupled Hartree-Fock method using the Roothaan formalism is adopted. Calculations have been done for the ground as well as for some valence excited states. An antishielding effect is observed for all the atoms and ions under study.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090102
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  • 2
    Electronic Resource
    Electronic Resource
    A new integral transform basis function (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 67-74 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new integral transform function: \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm exp }\left({{\rm - }\zeta {\rm r}} \right)\int_0^\infty {s(n)r^n dn} $$\end{document} where s(n) is a positive definite shape function, is proposed and investigated. A test on H2+ shows that it does not suffer from the inadequacies of earlier integral transform functions, of the form: \documentclass{article}\pagestyle{empty}\begin{document}$$ r^n \int_0^\infty {c(\zeta ){\rm exp}({{-}\xi r})d\zeta } $$\end{document} where c(ζ) is a positive definite shape function.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090108
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  • 3
    Electronic Resource
    Electronic Resource
    Dispersion relations and spectral densities (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 103-117 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Weyl's eigenvalue theory for ordinary second-order differential equations is discussed for the case of a continuous spectrum. It is demonstrated that the spectral density function obtained from a suitably averaged Green's function, equal to the Weinstein function, can be directly related to the Weyl-Titchmarsh m-function. The explicit connections with scattering theory are derived and it is found that the Weyl and Jost solutions are proportional; the proportionality factor being the reciprocal value of the latter at the origin. The physical interpretation of the complex poles of the spectral density is discussed in relation to Gamow's exponentially growing functions. The advantage of using a formulation that allows for a “perturbation” of boundary conditions is pointed out.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090111
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  • 4
    Electronic Resource
    Electronic Resource
    Combined CI-HY studies of atomic states. II. Compact wave functions for the be ground stateResearch supported by a grant from the National Science Foundation. (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 149-156 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Combined CI-HY method techniques have been employed in obtaining a 57-term CI-HY wave function with an energy of -14.66632 a.u. A method due to Brown has been adopted for obtaining this wave function and various shorter expansions. A 44-term expansion with an energy of -14.66606 a.u. is analyzed in terms of various pair effects, and qualitative arguments are presented for understanding these effects.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090115
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  • 5
    Electronic Resource
    Electronic Resource
    Møller-Plesset theory for atomic ground state energies (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 229-236 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Mø-Plesset theory, in which electron correlation energy is calculated by perturbation techniques, is used in second order to calculate energies of the ground states of atoms up to neon. The unrestricted Hartree-Fock (UHF) Hamiltonian is used as the unperturbed system and the technique is then described as unrestricted Mø-Plesset to second order (UMP2). Use of large Gaussian basis sets suggests that the limiting UMP2 energies with a complete basis of s, p, and d functions account for 75-84% of the correlation energy. Preliminary estimates of the contributions of basis functions with higher angular quantum numbers indicate that full UMP2 limits give even more accurate total energies.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090204
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  • 6
    Electronic Resource
    Electronic Resource
    Smooth interpolation, Fourier transformation, and two-center overlap integrals for numerical atomic orbitals (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 789-795 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A smooth interpolation method for the calculation of Fourier transforms of numerical atomic orbitals is presented and the method is used to calculate two-center overlap integrals. Examples applying various definitions of smoothness are given.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090504
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  • 7
    Electronic Resource
    Electronic Resource
    A variational principle for transition and density matrices and approximations to the equations-of-motion (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 825-834 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general variational principle for transition and density matrices is proposed. The principle is closely related to Rowe's variational treatment of the equations-of-motion method. It permits the simultaneous construction of coupled approximations for two eigenstates, and it is a straightforward extension of the usual variational method.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090507
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  • 8
    Electronic Resource
    Electronic Resource
    The electronic structure of molecules having arbitrary boundaries (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 887-900 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we discuss an extension of the standard multiple scattered wave method for molecular electronic structure calculations to the case of arbitrarily shaped molecules. A general theory is presented where the difficulties arising from the matching problem across an arbitrary boundary are avoided. The secular equation to determine the energy spectrum is obtained and the wave functions are calculated in all regions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090511
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  • 9
    Electronic Resource
    Electronic Resource
    Masthead (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090601
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  • 10
    Electronic Resource
    Electronic Resource
    Operator formalism for forming ket vectors under some constraints (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 969-973 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Reformulation, generalization, and application of Löwdin's symmetric orthonormalization, of orthogonalization of two sets of vectors, and of McWeeny's variational method of a density matrix, etc., by means of an operator for forming ket vectors on which are imposed some conditions, are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090604
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